GENERAL INFO

Title: 000274510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1460.54349738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1729 0.8552 -1.2009 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3042 -157.6202 -143.9315 -10.5307 -1.5068 3.8637

JOB |

Energies

Energy Value Units
SCF Done: -1460.54350061 Eh
Zero-point correction 0.309422 Eh
Thermal correction to Energy 0.332858 Eh
Thermal correction to Enthalpy 0.333803 Eh
Thermal correction to Gibbs Free Energy 0.253304 Eh
Sum of electronic and zero-point Energies -1460.234078 Eh
Sum of electronic and thermal Energies -1460.210642 Eh
Sum of electronic and thermal Enthalpies -1460.209698 Eh
Sum of electronic and thermal Free Energies -1460.290196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1887 -0.6421 1.2771 4.4259

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8841 -156.7124 -143.6746 11.4687 1.2706 4.1488

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